[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C17H21N3O7 — CID 42160992

IUPAC[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O[C@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C17H21N3O7/c1-11(18-15(21)13-4-3-5-14(10-13)20(24)25)17(23)27-12(2)16(22)19-6-8-26-9-7-19/h3-5,10-12H,6-9H2,1-2H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyJAWABBDKNQFOJW-NWDGAFQWSA-N
MW379.37 g/mol
LogP0.50
Rot. Bonds6

About [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 42160992) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID42160992
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O[C@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C17H21N3O7/c1-11(18-15(21)13-4-3-5-14(10-13)20(24)25)17(23)27-12(2)16(22)19-6-8-26-9-7-19/h3-5,10-12H,6-9H2,1-2H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyJAWABBDKNQFOJW-NWDGAFQWSA-N
XLogP0.50
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate with MolForge

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Related Compounds

N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
3-fluoro-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 110347745
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148289
N-[(1R)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148292
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55944419

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 42160992) is [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O[C@H](C)C(=O)N1CCOCC1.
What is the InChIKey of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is JAWABBDKNQFOJW-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-11(18-15(21)13-4-3-5-14(10-13)20(24)25)17(23)27-12(2)16(22)19-6-8-26-9-7-19/h3-5,10-12H,6-9H2,1-2H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 379.37 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 42160992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).